5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 276385
• Molecular Formular: C11H11FO
• Molecular Mass: 178.2028432
• Monoisotopic Mass: 178.07939319
• SMILES: c12C(=O)C(CCc1c(F)ccc2)C
• Canonical SMILES: CC1CCc2c(C1=O)cccc2F
• InChI: InChI=1S/C11H11FO/c1-7-5-6-8-9(11(7)13)3-2-4-10(8)12/h2-4,7H,5-6H2,1H3
• InChIKey: FLDTXNMPWCQWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 5-fluoro-2-methyl-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-one

Database IDs

• MDL Number: MFCD21602416
• PubChem SID: 164332295
• PubChem CID: 71695544

CALCULATED PROPERTIES

• Acid pKa: 16.939707
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9668128
• LogD (pH = 7.4): 2.9668128
• Log P: 2.9668128
• Molar Refractivity: 49.1176 cm^3
• Polarizability: 18.513603 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.863

Product Information

• Purity: 95%